Metabolite 3-Hydroxyvalproic acid

Name

3-Hydroxyvalproic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CW51396YVP

CAS number

Not Available

Weight

Average: 160.2108
Monoisotopic: 160.109944378

Chemical Formula

C₈H₁₆O₃

InChI Key

LLPFTSMZBSRZDV-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)

IUPAC Name

3-hydroxy-2-propylpentanoic acid

SMILES

CCCC(C(O)CC)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4l-9300000000-3990ddba1acdf7a6ad1b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap1-9200000000-1454725bd13d24933a91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9400000000-f6186871bb8ab7503ac6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-fe576fd431ec4501b5de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4u-9000000000-5547f972ef721dddb792
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-9000000000-915d27ee9b643d798d60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4m-9000000000-6c22105bc25d0cf1e1ee

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.7983795	predicted	DarkChem Lite v0.1.0
[M-H]-	129.7231	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.4728795	predicted	DarkChem Lite v0.1.0
[M+H]+	133.18843	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.5762795	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.90924	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties